- 1 of 1 defined stereocentres
(1R)-1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro[1,2-b]furan-10,11-dione
C[C@H]1COC2=C1C(=O)C(=O)c3c2ccc4c3CCCC4(C)C
InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
GVKKJJOMQCNPGB-JTQLQIEISA-N
CSID:140851, http://www.chemspider.com/Chemical-Structure.140851.html (accessed 17:07, Dec 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.35 (Adapted Stein & Brown method) Melting Pt (deg C): 176.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.36E-008 (Modified Grain method) Subcooled liquid VP: 2.37E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.139 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.177E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -7.614 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1298 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2486 (months ) Biowin4 (Primary Survey Model) : 3.1884 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0669 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6274 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000316 Pa (2.37E-006 mm Hg) Log Koa (Koawin est ): 12.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00949 Octanol/air (Koa) model: 0.568 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.432 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.3716 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.025 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 125.999992 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.097 Min Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.9 Log Koc: 2.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.955 (BCF = 901.6) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 5.95E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.694E+006 hours (7.058E+004 days) Half-Life from Model Lake : 1.848E+007 hours (7.7E+005 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00211 0.207 1000 Water 8.52 1.44e+003 1000 Soil 76.6 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 2.55e+003 hr
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